pyridine+CHO+CF3 C7H4F3NO

B_18324e4e8f · SMILES O=Cc1cc(C(F)(F)F)ccn1 · InChIKey FKNSTSIMTSEJOD-UHFFFAOYSA-N

Cheap level done

finite-difference Hessian noisy

finite-difference Hessian noisy (analytic check differs > 15 cm⁻¹). The finite-difference Hessian and the analytic Hessian of the same geometry differ by more than 15 cm⁻¹ on at least one frequency; the numerical route is the noisy one.

Harmonic frequencies at the cheap level (deck v1: B3LYP and ωB97X, 6-31G*, at the B3LYP geometry)

42 vibrational modes; imaginary modes negative. Shift = ωB97X − B3LYP.

Band heights are not computed for this molecule yet (no dipole derivatives); positions only, at unit height. High wavenumbers on the left; the table below is the same data.

#	B3LYP (cm⁻¹)	ωB97X (cm⁻¹)	shift
1	38.9	65.2	+26.3
2	120.7	137.5	+16.7
3	124.8	141.9	+17.1
4	133.6	160.6	+27.0
5	231.2	248.6	+17.4
6	239.4	259.0	+19.6
7	321.2	328.3	+7.1
8	336.5	342.6	+6.1
9	403.4	409.1	+5.8
10	453.9	466.3	+12.4
11	470.6	476.1	+5.5
12	504.6	513.3	+8.8
13	574.2	579.8	+5.6
14	645.9	658.1	+12.3
15	661.0	668.2	+7.1
16	684.5	690.0	+5.5
17	756.6	772.2	+15.7
18	766.3	773.6	+7.3
19	876.4	895.4	+19.0
20	922.7	933.3	+10.6
21	945.9	957.6	+11.7
22	994.1	1020.3	+26.2
23	1013.8	1024.5	+10.8
24	1037.4	1059.9	+22.5
25	1103.0	1110.6	+7.6
26	1132.7	1142.2	+9.6
27	1202.9	1226.6	+23.7
28	1220.2	1230.0	+9.9
29	1226.7	1244.5	+17.8
30	1311.5	1291.2	-20.3
31	1323.8	1319.3	-4.4
32	1353.4	1377.0	+23.6
33	1406.6	1420.2	+13.5
34	1449.2	1472.7	+23.5
35	1523.2	1543.9	+20.7
36	1623.5	1662.4	+38.8
37	1656.7	1698.8	+42.1
38	1811.3	1845.7	+34.4
39	2976.3	3025.2	+48.8
40	3189.7	3232.0	+42.3
41	3234.9	3277.5	+42.6
42	3237.7	3280.5	+42.8

Structure

2D depiction from the SMILES.

Status ladder

Listed
Cheap level done — 2026-09-28, ubuntu-32gb-hel1-14
Correction predicted — not yet: the learned layer is training
Spectrum predicted — not yet: the learned layer is training
Anchored
Validated

Request a run

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Second route

Analytic Hessian (pyscf, grid 99/590) against the corpus finite differences: b3lyp max |Δω| 32 cm⁻¹; wb97x max |Δω| 11 cm⁻¹.

Provenance

Releases: none yet
Entered the corpus as: cores with one or two substituents, enumerated from the parents (layer B)
Run: ubuntu-32gb-hel1-14, 2026-09-28 00:30:07 → 2026-09-28 00:58:16, 1688 s, peak 3.2 GB, deck 9e27bf8e9348
Imaginary modes: B3LYP 0, ωB97X 0
Source files: corpus factory · manifest